(3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione

C14H14O5 — CID 82159960

IUPAC(3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione
SMILESCOc1ccc(/C=C2\CCC(=O)OC2=O)c(OC)c1
InChIInChI=1S/C14H14O5/c1-17-11-5-3-9(12(8-11)18-2)7-10-4-6-13(15)19-14(10)16/h3,5,7-8H,4,6H2,1-2H3/b10-7+
InChIKeyVNTNDWYLCIDQJA-JXMROGBWSA-N
MW262.26 g/mol
LogP1.95
Rot. Bonds3

About (3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione

(3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione (PubChem CID 82159960) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is (3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione.

Molecular Properties

Compound Name(3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione
PubChem CID82159960
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name(3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione
SMILESCOc1ccc(/C=C2\CCC(=O)OC2=O)c(OC)c1
InChIInChI=1S/C14H14O5/c1-17-11-5-3-9(12(8-11)18-2)7-10-4-6-13(15)19-14(10)16/h3,5,7-8H,4,6H2,1-2H3/b10-7+
InChIKeyVNTNDWYLCIDQJA-JXMROGBWSA-N
XLogP1.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 1069394
(3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione
CID 82158591
(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 754604
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-6-phenylchromen-4-one
CID 45029088
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)furan-2-one
CID 126059452
5-[(2,4-dimethoxyphenyl)methylidene]-6-phenyl-3,4-dihydro-2H-pyridine;dihydrochloride
CID 70016520
(5E)-3-tert-butyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-oxazolidine-2,4-dione
CID 20715573
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one
CID 154190116
2-(2,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4241697
1-[(Z)-2-[2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-2,4-dimethoxybenzene
CID 171376648
(1Z)-1-[(2,4-dimethoxyphenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
CID 5393187
(4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2362358

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione?
The IUPAC name of (3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione (CID 82159960) is (3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione.
What is the SMILES notation for (3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione?
The canonical SMILES for (3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione is COc1ccc(/C=C2\CCC(=O)OC2=O)c(OC)c1.
What is the InChIKey of (3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione?
The InChIKey is VNTNDWYLCIDQJA-JXMROGBWSA-N. The full InChI is InChI=1S/C14H14O5/c1-17-11-5-3-9(12(8-11)18-2)7-10-4-6-13(15)19-14(10)16/h3,5,7-8H,4,6H2,1-2H3/b10-7+.
What are the key properties of (3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione?
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione has a molecular weight of 262.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione is sourced from PubChem (CID 82159960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).